|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H6 (1,3-Cyclopentadiene)
1A1 C2V
1910171554
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 INChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.8863 |
0.0000 |
1.8824 |
|
0.0000 |
1.8824 |
0.8863 |
| H2 |
-0.8863 |
0.0000 |
1.8824 |
|
0.0000 |
1.8824 |
-0.8863 |
| H3 |
0.0000 |
2.2249 |
0.6149 |
|
2.2249 |
0.6149 |
0.0000 |
| H4 |
0.0000 |
-2.2249 |
0.6149 |
|
-2.2249 |
0.6149 |
0.0000 |
| H5 |
0.0000 |
1.3603 |
-1.8957 |
|
1.3603 |
-1.8957 |
0.0000 |
| H6 |
0.0000 |
-1.3603 |
-1.8957 |
|
-1.3603 |
-1.8957 |
0.0000 |
| C7 |
0.0000 |
1.1828 |
0.2892 |
|
1.1828 |
0.2892 |
0.0000 |
| C8 |
0.0000 |
-1.1828 |
0.2892 |
|
-1.1828 |
0.2892 |
0.0000 |
| C9 |
0.0000 |
0.0000 |
1.2201 |
|
0.0000 |
1.2201 |
0.0000 |
| C10 |
0.0000 |
0.7356 |
-0.9995 |
|
0.7356 |
-0.9995 |
0.0000 |
| C11 |
0.0000 |
-0.7356 |
-0.9995 |
|
-0.7356 |
-0.9995 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
H4 |
H5 |
H6 |
C7 |
C8 |
C9 |
C10 |
C11 |
| H1 |
| 1.7726 |
2.7097 |
2.7097 |
4.1122 |
4.1122 |
2.1732 |
2.1732 |
1.1064 |
3.1036 |
3.1036 |
| H2 |
1.7726 |
| 2.7097 |
2.7097 |
4.1122 |
4.1122 |
2.1732 |
2.1732 |
1.1064 |
3.1036 |
3.1036 |
| H3 |
2.7097 |
2.7097 |
| 4.4497 |
2.6553 |
4.3768 |
1.0918 |
3.4232 |
2.3057 |
2.1964 |
3.3720 |
| H4 |
2.7097 |
2.7097 |
4.4497 |
| 4.3768 |
2.6553 |
3.4232 |
1.0918 |
2.3057 |
3.3720 |
2.1964 |
| H5 |
4.1122 |
4.1122 |
2.6553 |
4.3768 |
| 2.7206 |
2.1921 |
3.3528 |
3.3998 |
1.0925 |
2.2795 |
| H6 |
4.1122 |
4.1122 |
4.3768 |
2.6553 |
2.7206 |
| 3.3528 |
2.1921 |
3.3998 |
2.2795 |
1.0925 |
| C7 |
2.1732 |
2.1732 |
1.0918 |
3.4232 |
2.1921 |
3.3528 |
| 2.3656 |
1.5052 |
1.3641 |
2.3111 |
| C8 |
2.1732 |
2.1732 |
3.4232 |
1.0918 |
3.3528 |
2.1921 |
2.3656 |
|
1.5052 |
2.3111 |
1.3641 |
| C9 |
1.1064 |
1.1064 |
2.3057 |
2.3057 |
3.3998 |
3.3998 |
1.5052 |
1.5052 |
| 2.3383 |
2.3383 |
| C10 |
3.1036 |
3.1036 |
2.1964 |
3.3720 |
1.0925 |
2.2795 |
1.3641 |
2.3111 |
2.3383 |
|
1.4713 |
| C11 |
3.1036 |
3.1036 |
3.3720 |
2.1964 |
2.2795 |
1.0925 |
2.3111 |
1.3641 |
2.3383 |
1.4713 |
|
Maximum atom distance is 4.4497Å
between atoms H3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C7 |
C9 |
C8 |
103.591 |
|
C7 |
C10 |
C11 |
109.136 |
|
C8 |
C11 |
C10 |
109.136 |
|
C9 |
C7 |
C10 |
109.069 |
|
C9 |
C8 |
C11 |
109.069 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C9 |
H2 |
106.463 |
|
H1 |
C9 |
C7 |
111.728 |
|
H1 |
C9 |
C8 |
111.728 |
|
H2 |
C9 |
C7 |
111.728 |
|
H2 |
C9 |
C8 |
111.728 |
|
H3 |
C7 |
C9 |
124.441 |
|
H3 |
C7 |
C10 |
126.490 |
|
H4 |
C8 |
C9 |
124.441 |
|
H4 |
C8 |
C11 |
126.490 |
|
H5 |
C10 |
C7 |
125.987 |
|
H5 |
C10 |
C11 |
124.877 |
|
H6 |
C11 |
C8 |
125.987 |
|
H6 |
C11 |
C10 |
124.877 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.